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Sc2SnSe4

Alexandria ALEX

Alex-ID: agm003453054 · Space group: Cmcm (#63)

Basic Information

Formula
Sc2SnSe4
Alex-ID
agm003453054
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
345.47
ų
Cell a
3.9256
Å
Cell b
6.7963
Å
Cell c
13.5252
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2SnSe4
Sc
4.00 · 28.6%
Sn
2.00 · 14.3%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0391
eV/atom
Formation energy
-1.3067
eV/atom
Corrected total energy
-79.5501
eV
Raw total energy
-79.5501
eV

Electronic Structure

Indirect band gap
0.4979
eV
Direct band gap
0.9242
eV
DOS at Fermi level
-0.0184
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_731_spg63

Decomposition

Sc2Se3 SnSe

Computed at

2022-02-19 12:17:51.797552

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003453054).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003453054
data_agm003453054
_cell_length_a     3.92559
_cell_length_b     6.79634
_cell_length_c     13.52517
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.78624
_cell_volume       345.47133
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sc1 Sc 0.13897 0.27794 0.43814 1.00000
  Sc2 Sc 0.86103 0.72206 0.93814 1.00000
  Sc3 Sc 0.13897 0.27794 0.06186 1.00000
  Sc4 Sc 0.86103 0.72206 0.56186 1.00000
  Sn1 Sn 0.59227 0.18455 0.75000 1.00000
  Sn2 Sn 0.40773 0.81545 0.25000 1.00000
  Se1 Se 0.76821 0.53642 0.11481 1.00000
  Se2 Se 0.76821 0.53642 0.38519 1.00000
  Se3 Se 0.23179 0.46358 0.88519 1.00000
  Se4 Se 0.23179 0.46358 0.61481 1.00000
  Se5 Se 0.93751 0.87501 0.75000 1.00000
  Se6 Se 0.06249 0.12499 0.25000 1.00000
  Se7 Se 0.50000 0.00000 0.00000 1.00000
  Se8 Se 0.50000 0.00000 0.50000 1.00000
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